4-propanoylbenzenesulfonic acid

C9H10O4S — CID 151190628

IUPAC4-propanoylbenzenesulfonic acid
SMILESCCC(=O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H10O4S/c1-2-9(10)7-3-5-8(6-4-7)14(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)
InChIKeyNGFXKTSFNBAFTE-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.53
Rot. Bonds3

About 4-propanoylbenzenesulfonic acid

4-propanoylbenzenesulfonic acid (PubChem CID 151190628) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 4-propanoylbenzenesulfonic acid.

Molecular Properties

Compound Name4-propanoylbenzenesulfonic acid
PubChem CID151190628
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name4-propanoylbenzenesulfonic acid
SMILESCCC(=O)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H10O4S/c1-2-9(10)7-3-5-8(6-4-7)14(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)
InChIKeyNGFXKTSFNBAFTE-UHFFFAOYSA-N
XLogP1.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-propanoylbenzenesulfonamide
CID 70209431
3-propanoylbenzenesulfonic acid
CID 148597255
3-(4-propanoylphenyl)sulfonylbutan-2-one
CID 82164567
4-propanoyl-N,N-dipropylbenzenesulfonamide
CID 70641695
4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
benzenesulfonic acid;propanoic acid
CID 6713682
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
1-(4-aminophenyl)propan-1-one
CID 6270
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
1-phenyl(111C)propan-1-one
CID 11159350
3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
CID 82164400
N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide
CID 82164437

Frequently Asked Questions

What is the IUPAC name of 4-propanoylbenzenesulfonic acid?
The IUPAC name of 4-propanoylbenzenesulfonic acid (CID 151190628) is 4-propanoylbenzenesulfonic acid.
What is the SMILES notation for 4-propanoylbenzenesulfonic acid?
The canonical SMILES for 4-propanoylbenzenesulfonic acid is CCC(=O)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-propanoylbenzenesulfonic acid?
The InChIKey is NGFXKTSFNBAFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-2-9(10)7-3-5-8(6-4-7)14(11,12)13/h3-6H,2H2,1H3,(H,11,12,13).
What are the key properties of 4-propanoylbenzenesulfonic acid?
4-propanoylbenzenesulfonic acid has a molecular weight of 214.24 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoylbenzenesulfonic acid is sourced from PubChem (CID 151190628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).